CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192490_t1 (2534876)

Formula C₂₄H₂₃N₃O₃

MW 401.46

InChIKey JABKJLQKEVJGOT-SPEPDGBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 53

Number_Heavy_Atoms 30

Number_Rings 4

Number_Bonds 56

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.28

logP 5.177

PSA 75.6

MR 118.294

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -11.2082

PM7_Total_Energy_ev -4701.08581

PM7_Electronic_Energy_ev -39868.79166

PM7_Dipole_Debye 9.09624

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.096

PM7_LUMO_Energy_ev -1.052

PM7_COSMO_Area_square_ang 413.5

PM7_COSMO_Volue_cubic_ang 478.43

PM7_Electron_Affinity_ev 1.052

PM7_Ionization_Energy_ev 8.096

PM7_Energy_Gap_ev 7.044

PM7_Global_Hardness_ev 3.522

PM7_Global_Softness_ev 0.2839295854628052

PM7_Chemical_Potential_ev -4.574

PM7_Electronigativity_ev 4.574

PM7_Back_Donation_Energy_ev -0.8805

PM7_Electrophilicity_ev 2.970113003975014

OPENEYE_Name ~{N}-(2-isopropyl-5-methyl-4-phenoxy-phenyl)-2-oxo-1~{H}-pyrazolo[1,5-a]pyridine-3-carboxamide

SMILES c1ccc(cc1)Oc2cc(c(cc2C)NC(=O)c3c4ccccn4[nH]c3=O)C(C)C

Canonical_SMILES CC(c1cc(Oc2ccccc2)c(cc1NC(=O)c1c(=O)[nH]n2c1cccc2)C)C

InChI 1/C24H23N3O3/c1-15(2)18-14-21(30-17-9-5-4-6-10-17)16(3)13-19(18)25-23(28)22-20-11-7-8-12-27(20)26-24(22)29/h4-15H,1-3H3,(H,25,28)(H,26,29)/f/h25-26H

InChI_3D 1S/C24H23N3O3/c1-15(2)18-14-21(30-17-9-5-4-6-10-17)16(3)13-19(18)25-23(28)22-20-11-7-8-12-27(20)26-24(22)29/h4-15H,1-3H3,(H,25,28)(H,26,29)

AuxInfo 1/1/N:22,23,21,1,2,3,17,18,4,5,16,19,6,7,24,9,12,10,11,14,13,8,20,15,27,25,26,28,29,30/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;s6d10;d4s5;d7s9;d8;s8;s14;d16;s17;d18;s8;s9;;;s10s22s23;s15;s14s19s25;s11s20;d20;d15;s12s13;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s27;/rC:1.0571,8.6139,0;.7452,7.6637,0;2.0346,8.8246,0;1.4178,6.9167,0;2.7072,8.0776,0;3.6216,3.1613,0;2.2822,4.6535,0;2.6938,.311,0;3.9322,4.1173,0;1.9715,3.6975,0;2.6428,2.9563,0;2.4022,7.1198,0;3.2641,4.8682,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.0028,1.262,0;4.911,4.3223,0;.051,4.3091,0;-.7176,3.1219,0;.2603,3.3312,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.3337,2.0052,0;3.981,1.4699,0;4.2858,-.5035,0;3.5732,5.8193,0;.7225,8.9855,0;.256,7.5605,0;2.1885,9.3004,0;1.2619,6.4416,0;3.196,8.183,0;3.9556,2.7892,0;1.9465,5.0241,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;5.0135,3.8329,0;4.8085,4.8117,0;5.4004,4.4248,0;-.4379,4.2044,0;.5399,4.4137,0;-.0537,4.798,0;-.8222,3.6109,0;-.6129,2.633,0;-1.2065,3.0173,0;.3649,2.8423,0;2.8483,-1.7939,0;1.8447,1.9013,0;

Duplicates CHEMBL5192490_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192490_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192490_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192490_t1.sdf

Formula	C₂₄H₂₃N₃O₃
MW	401.46
InChIKey	JABKJLQKEVJGOT-SPEPDGBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	53
Number_Heavy_Atoms	30
Number_Rings	4
Number_Bonds	56
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.28
logP	5.177
PSA	75.6
MR	118.294
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-11.2082
PM7_Total_Energy_ev	-4701.08581
PM7_Electronic_Energy_ev	-39868.79166
PM7_Dipole_Debye	9.09624
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.096
PM7_LUMO_Energy_ev	-1.052
PM7_COSMO_Area_square_ang	413.5
PM7_COSMO_Volue_cubic_ang	478.43
PM7_Electron_Affinity_ev	1.052
PM7_Ionization_Energy_ev	8.096
PM7_Energy_Gap_ev	7.044
PM7_Global_Hardness_ev	3.522
PM7_Global_Softness_ev	0.2839295854628052
PM7_Chemical_Potential_ev	-4.574
PM7_Electronigativity_ev	4.574
PM7_Back_Donation_Energy_ev	-0.8805
PM7_Electrophilicity_ev	2.970113003975014
OPENEYE_Name	~{N}-(2-isopropyl-5-methyl-4-phenoxy-phenyl)-2-oxo-1~{H}-pyrazolo[1,5-a]pyridine-3-carboxamide
SMILES	c1ccc(cc1)Oc2cc(c(cc2C)NC(=O)c3c4ccccn4[nH]c3=O)C(C)C
Canonical_SMILES	CC(c1cc(Oc2ccccc2)c(cc1NC(=O)c1c(=O)[nH]n2c1cccc2)C)C
InChI	1/C24H23N3O3/c1-15(2)18-14-21(30-17-9-5-4-6-10-17)16(3)13-19(18)25-23(28)22-20-11-7-8-12-27(20)26-24(22)29/h4-15H,1-3H3,(H,25,28)(H,26,29)/f/h25-26H
InChI_3D	1S/C24H23N3O3/c1-15(2)18-14-21(30-17-9-5-4-6-10-17)16(3)13-19(18)25-23(28)22-20-11-7-8-12-27(20)26-24(22)29/h4-15H,1-3H3,(H,25,28)(H,26,29)
AuxInfo	1/1/N:22,23,21,1,2,3,17,18,4,5,16,19,6,7,24,9,12,10,11,14,13,8,20,15,27,25,26,28,29,30/E:(1,2)(5,6)(9,10)/F:m/E:m/rA:53nCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;d6;s7;s6d10;d4s5;d7s9;d8;s8;s14;d16;s17;d18;s8;s9;;;s10s22s23;s15;s14s19s25;s11s20;d20;d15;s12s13;s1;s2;s3;s4;s5;s6;s7;s16;s17;s18;s19;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s25;s27;/rC:1.0571,8.6139,0;.7452,7.6637,0;2.0346,8.8246,0;1.4178,6.9167,0;2.7072,8.0776,0;3.6216,3.1613,0;2.2822,4.6535,0;2.6938,.311,0;3.9322,4.1173,0;1.9715,3.6975,0;2.6428,2.9563,0;2.4022,7.1198,0;3.2641,4.8682,0;1.736,0,0;3.2858,-.5036,0;.868,.5079,0;;0,-1.0058,0;.868,-1.5037,0;3.0028,1.262,0;4.911,4.3223,0;.051,4.3091,0;-.7176,3.1219,0;.2603,3.3312,0;2.6938,-1.3184,0;1.736,-1.0071,0;2.3337,2.0052,0;3.981,1.4699,0;4.2858,-.5035,0;3.5732,5.8193,0;.7225,8.9855,0;.256,7.5605,0;2.1885,9.3004,0;1.2619,6.4416,0;3.196,8.183,0;3.9556,2.7892,0;1.9465,5.0241,0;.868,1.0079,0;-.4337,.2487,0;-.4327,-1.2564,0;.8677,-2.0037,0;5.0135,3.8329,0;4.8085,4.8117,0;5.4004,4.4248,0;-.4379,4.2044,0;.5399,4.4137,0;-.0537,4.798,0;-.8222,3.6109,0;-.6129,2.633,0;-1.2065,3.0173,0;.3649,2.8423,0;2.8483,-1.7939,0;1.8447,1.9013,0;
Duplicates	CHEMBL5192490_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192490_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192490_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192250-0005192499/CHEMBL5192490_t1.sdf